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Program PWSCF v.6.2.2 starts on 18Apr2018 at 11: 2:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
-------------------------------------
Parameters for Dispersion Correction:
-------------------------------------
atom VdW radius C_6
C 2.744 60.710
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 53 21 7550 2367 557
Max 119 63 22 7563 2373 568
Sum 475 223 85 30233 9479 2247
bravais-lattice index = 0
lattice parameter (alat) = 4.6600 a.u.
unit-cell volume = 315.4938 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 37.0000 Ry
charge density cutoff = 318.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 3.600000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.277778 )
PseudoPot. # 1 for C read from file:
/scratch/marsamos/qe-github/q-e/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: 32a40dd28a7feb3c1ff02c279a1cb072
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01100 C ( 1.00)
8 Sym. Ops., with inversion, found ( 4 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.5000000 0.8660254 2.7000000 )
2 C tau( 2) = ( 0.5000050 0.2886722 2.7000000 )
3 C tau( 3) = ( -0.5000000 0.8660254 0.9000000 )
4 C tau( 4) = ( -0.0000050 0.5773532 0.9000000 )
number of k points= 18
cart. coord. in units 2pi/alat
k( 1) = ( 0.1666667 0.2886751 0.0462963), wk = 0.0987654
k( 2) = ( 0.1666667 0.2886751 -0.1388889), wk = 0.0493827
k( 3) = ( 0.1666667 -0.4811252 0.0462963), wk = 0.1975309
k( 4) = ( 0.1666667 -0.4811252 -0.1388889), wk = 0.0987654
k( 5) = ( 0.1666667 -0.0962250 0.0462963), wk = 0.0987654
k( 6) = ( 0.1666667 -0.0962250 -0.1388889), wk = 0.0493827
k( 7) = ( -0.5000000 -0.8660254 0.0462963), wk = 0.0493827
k( 8) = ( -0.5000000 -0.8660254 -0.1388889), wk = 0.0246914
k( 9) = ( -0.1666667 0.2886751 -0.0462963), wk = 0.1975309
k( 10) = ( -0.1666667 0.2886751 0.1388889), wk = 0.0987654
k( 11) = ( -0.1666667 -0.4811252 -0.0462963), wk = 0.1975309
k( 12) = ( -0.3333333 0.3849002 -0.0462963), wk = 0.1975309
k( 13) = ( -0.1666667 -0.4811252 0.1388889), wk = 0.0987654
k( 14) = ( -0.3333333 0.3849002 0.1388889), wk = 0.0987654
k( 15) = ( -0.1666667 -0.0962250 -0.0462963), wk = 0.1975309
k( 16) = ( -0.1666667 -0.0962250 0.1388889), wk = 0.0987654
k( 17) = ( 0.5000000 -0.8660254 -0.0462963), wk = 0.0987654
k( 18) = ( 0.5000000 -0.8660254 0.1388889), wk = 0.0493827
Dense grid: 30233 G-vectors FFT dimensions: ( 27, 27, 96)
Smooth grid: 9479 G-vectors FFT dimensions: ( 20, 20, 72)
Estimated max dynamical RAM per process > 10.87 MB
Estimated total dynamical RAM > 43.48 MB
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 15.99983, renormalised to 16.00000
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2
total cpu time spent up to now is 0.5 secs
total energy = -47.78610984 Ry
Harris-Foulkes estimate = -47.99672853 Ry
estimated scf accuracy < 0.35280929 Ry
iteration # 2 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -47.82032291 Ry
Harris-Foulkes estimate = -47.82867551 Ry
estimated scf accuracy < 0.01692276 Ry
iteration # 3 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-04, avg # of iterations = 3.7
total cpu time spent up to now is 0.8 secs
total energy = -47.85578634 Ry
Harris-Foulkes estimate = -47.86623282 Ry
estimated scf accuracy < 0.01928282 Ry
iteration # 4 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-04, avg # of iterations = 1.3
total cpu time spent up to now is 0.9 secs
total energy = -47.85511119 Ry
Harris-Foulkes estimate = -47.85670413 Ry
estimated scf accuracy < 0.00269267 Ry
iteration # 5 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -47.85799069 Ry
Harris-Foulkes estimate = -47.85844854 Ry
estimated scf accuracy < 0.00135538 Ry
iteration # 6 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.47E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -47.85761909 Ry
Harris-Foulkes estimate = -47.85801893 Ry
estimated scf accuracy < 0.00057383 Ry
iteration # 7 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.59E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -47.85785307 Ry
Harris-Foulkes estimate = -47.85795327 Ry
estimated scf accuracy < 0.00019803 Ry
iteration # 8 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 1.3
total cpu time spent up to now is 1.5 secs
total energy = -47.85783940 Ry
Harris-Foulkes estimate = -47.85786287 Ry
estimated scf accuracy < 0.00003399 Ry
iteration # 9 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.12E-07, avg # of iterations = 3.4
total cpu time spent up to now is 1.7 secs
total energy = -47.85786719 Ry
Harris-Foulkes estimate = -47.85787625 Ry
estimated scf accuracy < 0.00001770 Ry
iteration # 10 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -47.85786850 Ry
Harris-Foulkes estimate = -47.85786861 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 11 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 4.4
total cpu time spent up to now is 1.9 secs
total energy = -47.85786943 Ry
Harris-Foulkes estimate = -47.85786975 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 12 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.75E-09, avg # of iterations = 2.3
total cpu time spent up to now is 2.1 secs
total energy = -47.85786939 Ry
Harris-Foulkes estimate = -47.85786952 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 13 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.71E-09, avg # of iterations = 2.1
total cpu time spent up to now is 2.2 secs
total energy = -47.85786927 Ry
Harris-Foulkes estimate = -47.85786942 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 14 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-09, avg # of iterations = 3.2
total cpu time spent up to now is 2.3 secs
total energy = -47.85786940 Ry
Harris-Foulkes estimate = -47.85786944 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 15 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs
total energy = -47.85787136 Ry
Harris-Foulkes estimate = -47.85786952 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 16 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.7
total cpu time spent up to now is 2.7 secs
total energy = -47.85787119 Ry
Harris-Foulkes estimate = -47.85787190 Ry
estimated scf accuracy < 0.00000560 Ry
iteration # 17 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 2.1
total cpu time spent up to now is 2.8 secs
total energy = -47.85787047 Ry
Harris-Foulkes estimate = -47.85787120 Ry
estimated scf accuracy < 0.00000438 Ry
iteration # 18 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.2
total cpu time spent up to now is 3.0 secs
total energy = -47.85786989 Ry
Harris-Foulkes estimate = -47.85787053 Ry
estimated scf accuracy < 0.00000260 Ry
iteration # 19 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs
total energy = -47.85786912 Ry
Harris-Foulkes estimate = -47.85786992 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 20 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3.3 secs
total energy = -47.85786940 Ry
Harris-Foulkes estimate = -47.85786940 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 21 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total energy = -47.85786939 Ry
Harris-Foulkes estimate = -47.85786940 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 22 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.33E-10, avg # of iterations = 1.1
total cpu time spent up to now is 3.5 secs
total energy = -47.85786938 Ry
Harris-Foulkes estimate = -47.85786939 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 23 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.71E-11, avg # of iterations = 3.2
total cpu time spent up to now is 3.7 secs
total energy = -47.85786940 Ry
Harris-Foulkes estimate = -47.85786939 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 24 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -47.85786940 Ry
Harris-Foulkes estimate = -47.85786940 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 25 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -47.85786939 Ry
Harris-Foulkes estimate = -47.85786940 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 26 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 4.0 secs
End of self-consistent calculation
k = 0.1667 0.2887 0.0463 ( 1209 PWs) bands (ev):
-13.3166 -13.2993 -3.5262 -3.5236 -2.1820 -2.1800 -1.2006 -0.9240
k = 0.1667 0.2887-0.1389 ( 1210 PWs) bands (ev):
-13.3079 -13.3079 -3.5250 -3.5250 -2.1811 -2.1811 -1.0659 -1.0659
k = 0.1667-0.4811 0.0463 ( 1186 PWs) bands (ev):
-10.8351 -10.8220 -7.1587 -7.1507 -3.8116 -3.8074 1.5137 1.7096
k = 0.1667-0.4811-0.1389 ( 1186 PWs) bands (ev):
-10.8286 -10.8286 -7.1547 -7.1547 -3.8094 -3.8094 1.6100 1.6100
k = 0.1667-0.0962 0.0463 ( 1214 PWs) bands (ev):
-14.6072 -14.5878 -2.7233 -2.4195 -1.0966 -1.0938 0.0579 0.0590
k = 0.1667-0.0962-0.1389 ( 1218 PWs) bands (ev):
-14.5975 -14.5975 -2.5758 -2.5758 -1.0951 -1.0951 0.0583 0.0583
k =-0.5000-0.8660 0.0463 ( 1188 PWs) bands (ev):
-10.0203 -10.0138 -8.9876 -8.9823 -2.1874 -2.1851 1.8575 1.9488
k =-0.5000-0.8660-0.1389 ( 1160 PWs) bands (ev):
-10.0168 -10.0168 -8.9849 -8.9849 -2.1860 -2.1860 1.9044 1.9044
k =-0.1667 0.2887-0.0463 ( 1209 PWs) bands (ev):
-13.3166 -13.2993 -3.5264 -3.5238 -2.1818 -2.1798 -1.2006 -0.9239
k =-0.1667 0.2887 0.1389 ( 1210 PWs) bands (ev):
-13.3079 -13.3079 -3.5252 -3.5252 -2.1809 -2.1809 -1.0659 -1.0659
k =-0.1667-0.4811-0.0463 ( 1186 PWs) bands (ev):
-10.8351 -10.8220 -7.1587 -7.1507 -3.8116 -3.8074 1.5137 1.7096
k =-0.3333 0.3849-0.0463 ( 1186 PWs) bands (ev):
-10.8351 -10.8220 -7.1589 -7.1508 -3.8115 -3.8073 1.5138 1.7097
k =-0.1667-0.4811 0.1389 ( 1186 PWs) bands (ev):
-10.8286 -10.8286 -7.1546 -7.1546 -3.8095 -3.8095 1.6100 1.6100
k =-0.3333 0.3849 0.1389 ( 1186 PWs) bands (ev):
-10.8286 -10.8286 -7.1548 -7.1548 -3.8093 -3.8093 1.6100 1.6100
k =-0.1667-0.0962-0.0463 ( 1214 PWs) bands (ev):
-14.6072 -14.5878 -2.7233 -2.4195 -1.0964 -1.0935 0.0577 0.0587
k =-0.1667-0.0962 0.1389 ( 1218 PWs) bands (ev):
-14.5975 -14.5975 -2.5758 -2.5758 -1.0949 -1.0949 0.0580 0.0580
k = 0.5000-0.8660-0.0463 ( 1188 PWs) bands (ev):
-10.0203 -10.0139 -8.9874 -8.9821 -2.1876 -2.1853 1.8573 1.9486
k = 0.5000-0.8660 0.1389 ( 1160 PWs) bands (ev):
-10.0169 -10.0169 -8.9847 -8.9847 -2.1861 -2.1861 1.9042 1.9042
highest occupied level (ev): 1.9488
! total energy = -47.85786939 Ry
Harris-Foulkes estimate = -47.85786939 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -36.81347679 Ry
hartree contribution = 24.83612031 Ry
xc contribution = -16.59573259 Ry
ewald contribution = -19.26221834 Ry
Dispersion Correction = -0.02256198 Ry
convergence has been achieved in 26 iterations
Writing output data file graphite.save
init_run : 0.14s CPU 0.15s WALL ( 1 calls)
electrons : 3.61s CPU 3.69s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 2.53s CPU 2.59s WALL ( 26 calls)
sum_band : 0.53s CPU 0.54s WALL ( 26 calls)
v_of_rho : 0.21s CPU 0.21s WALL ( 27 calls)
newd : 0.24s CPU 0.24s WALL ( 27 calls)
mix_rho : 0.03s CPU 0.04s WALL ( 26 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 954 calls)
cegterg : 2.40s CPU 2.46s WALL ( 468 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 468 calls)
addusdens : 0.16s CPU 0.16s WALL ( 26 calls)
Called by *egterg:
h_psi : 1.82s CPU 1.87s WALL ( 1607 calls)
s_psi : 0.11s CPU 0.13s WALL ( 1607 calls)
g_psi : 0.00s CPU 0.00s WALL ( 1121 calls)
cdiaghg : 0.15s CPU 0.16s WALL ( 1589 calls)
Called by h_psi:
h_psi:pot : 1.81s CPU 1.86s WALL ( 1607 calls)
h_psi:calbec : 0.17s CPU 0.16s WALL ( 1607 calls)
vloc_psi : 1.52s CPU 1.56s WALL ( 1607 calls)
add_vuspsi : 0.12s CPU 0.13s WALL ( 1607 calls)
General routines
calbec : 0.21s CPU 0.21s WALL ( 2075 calls)
fft : 0.10s CPU 0.12s WALL ( 350 calls)
ffts : 0.00s CPU 0.01s WALL ( 53 calls)
fftw : 1.56s CPU 1.62s WALL ( 26570 calls)
interpolate : 0.01s CPU 0.01s WALL ( 27 calls)
Parallel routines
fft_scatt_xy : 0.15s CPU 0.16s WALL ( 26973 calls)
fft_scatt_yz : 0.35s CPU 0.37s WALL ( 26973 calls)
PWSCF : 3.92s CPU 4.01s WALL
This run was terminated on: 11: 2:40 18Apr2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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